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MassBank Record: MSBNK-RIKEN-PR303680

Quercetin 3-O-[2''-O-(6'''-O-p-coumaroyl)-b-D-glucopyranosyl]-a-L-rhamnopyranoside; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR303680
RECORD_TITLE: Quercetin 3-O-[2''-O-(6'''-O-p-coumaroyl)-b-D-glucopyranosyl]-a-L-rhamnopyranoside; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA

CH$NAME: Quercetin 3-O-[2''-O-(6'''-O-p-coumaroyl)-b-D-glucopyranosyl]-a-L-rhamnopyranoside
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C36H36O18
CH$EXACT_MASS: 756.666
CH$SMILES: CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C1O
CH$IUPAC: InChI=1S/C36H36O18/c1-14-26(43)30(47)34(54-35-31(48)29(46)27(44)23(52-35)13-49-24(42)9-4-15-2-6-17(37)7-3-15)36(50-14)53-33-28(45)25-21(41)11-18(38)12-22(25)51-32(33)16-5-8-19(39)20(40)10-16/h2-12,14,23,26-27,29-31,34-41,43-44,46-48H,13H2,1H3/b9-4+
CH$LINK: INCHIKEY LSMKTLJKBSXMMR-RUDMXATFSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.672917
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 757.1974408

PK$SPLASH: splash10-052b-0924300400-8f3fd7d566ad4297c77b
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  99.04546 6.0 6
  109.03065 9.0 9
  111.04391 9.0 9
  147.02058 14.0 14
  147.04396 1000.0 999
  148.04826 136.0 136
  149.05516 7.0 7
  151.03963 27.0 27
  161.05746 10.0 10
  165.0529 193.0 193
  166.05145 11.0 11
  169.0482 7.0 7
  197.0641 7.0 7
  211.07941 8.0 8
  237.07237 6.0 6
  239.0612 9.0 9
  255.07832 6.0 6
  257.06802 11.0 11
  257.08261 127.0 127
  258.09378 27.0 27
  272.3663 5.0 5
  273.07568 12.0 12
  275.08371 26.0 26
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  275.10968 9.0 9
  291.0491 9.0 9
  291.08563 133.0 133
  292.0907 24.0 24
  293.09723 11.0 11
  293.11102 8.0 8
  294.10123 16.0 16
  303.0433 113.0 113
  303.05246 182.0 182
  304.05081 22.0 22
  309.09674 241.0 241
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  327.04855 7.0 7
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  370.07208 6.0 6
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  419.09103 9.0 9
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  419.14337 52.0 52
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  431.10806 27.0 27
  437.14474 64.0 64
  449.09702 47.0 47
  449.11737 78.0 78
  450.07251 11.0 11
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  455.16031 47.0 47
  456.13995 7.0 7
  456.15567 12.0 12
  492.10037 7.0 7
  547.95099 9.0 9
  549.10376 6.0 6
  577.0874 7.0 7
  653.14014 15.0 15
  653.1684 18.0 18
  654.15204 6.0 6
  739.17657 6.0 6
  757.19873 636.0 635
//

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